[QE-users] igk_k , davcio, evc and wfck2r.f90

[Paolo Giannozzi]

On Fri, Sep 6, 2019 at 3:45 PM Aritz Leonardo <aritz.leonardo at ehu.eus>
wrote:


> *they do not match and I don't understand it. Is this related to the fact
> that evc.dat was saved to disk in a |k+G| moduli order? *
>
it was saved to disk in a way that does not depend upon the parallelization
geometry, not in straight |k+G| order, if I remember correctly. Only *.wfc
files (those read with "davcio") are dumps of the "evc" variable (evc is
stored in |k+G| order). I would not waste time trying to figure out the
contents of those (obsolete and ill-conceived) files. Instead, read
Kohn-Sham orbitals with a code like wfck2r.f90, re-write them into your
preferred format.

Paolo

> *THANKS again.*
>
>
> *Aritz Leonardo *
>
>
>
> On 9/5/19 9:36 AM, Paolo Giannozzi wrote:
>
> On Wed, Sep 4, 2019 at 4:29 PM Aritz Leonardo <aritz.leonardo at ehu.eus>
> <aritz.leonardo at ehu.eus> wrote:
>
> If I print on the screen for a check , the values of evc and evc(igk_k)
>> corresponding to the first 4 planewaves, (1st band )
>>
>>    WRITE(*,*) evc(1,1), evc(igk_k(1,ik),1)
>>
> no, no!  evc(i,n) = i-th component of the n-th band; the i-th component
> corrsponds to (k+G)(i) = k(ik)+G(igk_k(i,ik))   where ik is the index of
> k-points. G is the array of G-vectors
>
> Paolo
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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